1-[4-(4-but-3-enoxy-2,3-difluorophenyl)phenyl]-4-propyl-1,2,3,3a,4,5,6,6a-octahydropentalene

C27H32F2O — CID 89178212

About 1-[4-(4-but-3-enoxy-2,3-difluorophenyl)phenyl]-4-propyl-1,2,3,3a,4,5,6,6a-octahydropentalene

1-[4-(4-but-3-enoxy-2,3-difluorophenyl)phenyl]-4-propyl-1,2,3,3a,4,5,6,6a-octahydropentalene (PubChem CID 89178212) has the molecular formula C27H32F2O and a molecular weight of 410.55 g/mol. Its IUPAC name is 1-[4-(4-but-3-enoxy-2,3-difluorophenyl)phenyl]-4-propyl-1,2,3,3a,4,5,6,6a-octahydropentalene.

Molecular Properties

• Compound Name: 1-[4-(4-but-3-enoxy-2,3-difluorophenyl)phenyl]-4-propyl-1,2,3,3a,4,5,6,6a-octahydropentalene
• PubChem CID: 89178212
• Molecular Formula: C27H32F2O
• Molecular Weight: 410.55 g/mol
• Exact Mass: 410.24
• IUPAC Name: 1-[4-(4-but-3-enoxy-2,3-difluorophenyl)phenyl]-4-propyl-1,2,3,3a,4,5,6,6a-octahydropentalene
• SMILES: C=CCCOc1ccc(-c2ccc(C3CCC4C(CCC)CCC34)cc2)c(F)c1F
• InChI: InChI=1S/C27H32F2O/c1-3-5-17-30-25-16-15-23(26(28)27(25)29)20-9-7-19(8-10-20)22-14-13-21-18(6-4-2)11-12-24(21)22/h3,7-10,15-16,18,21-22,24H,1,4-6,11-14,17H2,2H3
• InChIKey: HTIYIQHJPRRZPP-UHFFFAOYSA-N
• XLogP: 7.91
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	410.55
LogP ≤ 5	7.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-but-3-enoxy-2,3-difluorophenyl)phenyl]-4-propyl-1,2,3,3a,4,5,6,6a-octahydropentalene?

The IUPAC name of 1-[4-(4-but-3-enoxy-2,3-difluorophenyl)phenyl]-4-propyl-1,2,3,3a,4,5,6,6a-octahydropentalene (CID 89178212) is 1-[4-(4-but-3-enoxy-2,3-difluorophenyl)phenyl]-4-propyl-1,2,3,3a,4,5,6,6a-octahydropentalene.

What is the SMILES notation for 1-[4-(4-but-3-enoxy-2,3-difluorophenyl)phenyl]-4-propyl-1,2,3,3a,4,5,6,6a-octahydropentalene?

The canonical SMILES for 1-[4-(4-but-3-enoxy-2,3-difluorophenyl)phenyl]-4-propyl-1,2,3,3a,4,5,6,6a-octahydropentalene is C=CCCOc1ccc(-c2ccc(C3CCC4C(CCC)CCC34)cc2)c(F)c1F.

What is the InChIKey of 1-[4-(4-but-3-enoxy-2,3-difluorophenyl)phenyl]-4-propyl-1,2,3,3a,4,5,6,6a-octahydropentalene?

The InChIKey is HTIYIQHJPRRZPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F2O/c1-3-5-17-30-25-16-15-23(26(28)27(25)29)20-9-7-19(8-10-20)22-14-13-21-18(6-4-2)11-12-24(21)22/h3,7-10,15-16,18,21-22,24H,1,4-6,11-14,17H2,2H3.

What are the key properties of 1-[4-(4-but-3-enoxy-2,3-difluorophenyl)phenyl]-4-propyl-1,2,3,3a,4,5,6,6a-octahydropentalene?

1-[4-(4-but-3-enoxy-2,3-difluorophenyl)phenyl]-4-propyl-1,2,3,3a,4,5,6,6a-octahydropentalene has a molecular weight of 410.55 g/mol, XLogP of 7.91, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(4-but-3-enoxy-2,3-difluorophenyl)phenyl]-4-propyl-1,2,3,3a,4,5,6,6a-octahydropentalene is sourced from PubChem (CID 89178212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).